GENERAL INFO

Title: Tetrachlorvinphos_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390710
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C12 1.723198
Cl2 C14 1.716795
Cl3 C16 1.715941
Cl4 C17 1.714949
P5 O7 1.580446
P5 O6 1.615827
P5 O9 1.474262
P5 O8 1.587056
O6 C11 1.373524
O7 C18 1.437686
O8 C19 1.435716
C10 C11 1.473628
C10 C12 1.393181
C10 C13 1.388147
C11 C17 1.325210
C12 C15 1.381639
C13 C14 1.384938
C13 H20 1.081598
C14 C16 1.389566
C15 H21 1.081057
C15 C16 1.386531
C17 H22 1.080786
C18 H23 1.085846
C18 H25 1.088609
C18 H24 1.089317
C19 H26 1.089149
C19 H28 1.088050
C19 H27 1.085012

Solvation input

CPCM Dielectric -0.03308815Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2869.75160907 Eh
Nuclear Repulsion 2296.53166106 Eh
Electronic Energy -5166.28327013 Eh
One Electron Energy -8526.30408643 Eh
Two Electron Energy 3360.02081630 Eh
Potential Energy -5733.25359869 Eh
Kinetic Energy 2863.50198962 Eh
Virial Ratio 2.00218251
Dispersion correction -0.017634563 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.04568 15.02993 1.98425
y -9.74330 8.92822 -0.81508
z -6.46330 5.71314 -0.75016
μ [Debye] 5.77628

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75160907 Eh
Final Single Point Energy -2869.76924363
CPCM Dielectric -0.03308815 Eh
Nuclear Repulsion 2296.53166106 Eh
Dispersion correction -0.017634563 Eh

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